174 citations · 212 across the 9 of their papers we have counts for
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cs.LG2017★ 4 cited
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models
Philippe Schwaller, Theophile Gaudin, David Lanyi +2
There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the ba…
physics.chem-ph2017★ 15 cited
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
Ali Kachmar, Marcelo Carignano, Teodoro Laino +2
Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided b…